Atomistry » Chlorine » PDB 4egp-4emw » 4ele
Atomistry »
  Chlorine »
    PDB 4egp-4emw »
      4ele »

Chlorine in PDB 4ele: Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase

Enzymatic activity of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase

All present enzymatic activity of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase:
1.5.1.3;

Protein crystallography data

The structure of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase, PDB code: 4ele was solved by C.R.Bourne, W.W.Barrow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.09 / 2.35
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.545, 136.302, 168.554, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 25.3

Other elements in 4ele:

The structure of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase also contains other interesting chemical elements:

Calcium (Ca) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase (pdb code 4ele). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase, PDB code: 4ele:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4ele

Go back to Chlorine Binding Sites List in 4ele
Chlorine binding site 1 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:24.2
occ:1.00
 CA A:GLY44 3.3 23.9 1.0
N A:ASN47 3.4 24.1 1.0
CA A:GLY98 3.4 17.8 1.0
C A:GLY44 3.6 23.2 1.0
CB A:ASN47 3.8 21.5 1.0
O A:GLY97 3.9 18.8 1.0
N A:GLY44 3.9 18.1 1.0
CB A:LYS46 3.9 31.2 1.0
O A:GLY44 3.9 20.6 1.0
N A:LYS46 4.0 24.0 1.0
CA A:ASN47 4.2 26.2 1.0
CG1 A:ILE101 4.2 20.3 1.0
N A:ARG45 4.2 19.5 1.0
N A:GLY98 4.3 25.3 1.0
CA A:LYS46 4.3 27.1 1.0
C A:LYS46 4.3 26.7 1.0
CE A:LYS46 4.5 48.2 1.0
C A:GLY97 4.5 23.8 1.0
C A:GLY98 4.6 20.0 1.0
CG A:ASN47 4.7 27.2 1.0
C A:ARG45 4.9 26.7 1.0
CD1 A:ILE101 5.0 20.3 1.0

Chlorine binding site 2 out of 8 in 4ele

Go back to Chlorine Binding Sites List in 4ele
Chlorine binding site 2 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:32.8
occ:1.00
 O B:HOH394 3.2 28.3 1.0
O B:HOH407 3.3 34.7 1.0
CA B:GLY98 3.5 22.7 1.0
CA B:GLY44 3.5 18.3 1.0
N B:ASN47 3.6 28.2 1.0
CB B:ASN47 3.7 33.3 1.0
C B:GLY44 3.8 22.6 1.0
NZ B:LYS46 4.0 47.6 1.0
O B:GLY44 4.0 25.4 1.0
O B:GLY97 4.0 13.7 1.0
N B:GLY44 4.0 20.0 1.0
CB B:LYS46 4.2 31.8 1.0
CG1 B:ILE101 4.2 18.0 1.0
N B:LYS46 4.2 24.4 1.0
CA B:ASN47 4.3 27.9 1.0
N B:GLY98 4.3 26.0 1.0
N B:ARG45 4.4 23.6 1.0
CA B:LYS46 4.5 30.4 1.0
C B:LYS46 4.5 34.3 1.0
C B:GLY97 4.6 22.0 1.0
C B:GLY98 4.8 19.1 1.0
CG B:ASN47 4.8 37.5 1.0
CD1 B:ILE101 4.9 16.1 1.0
C B:ARG45 5.0 26.8 1.0

Chlorine binding site 3 out of 8 in 4ele

Go back to Chlorine Binding Sites List in 4ele
Chlorine binding site 3 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:22.0
occ:1.00
 O C:HOH332 3.1 22.1 1.0
CA C:GLY98 3.3 18.7 1.0
N C:ASN47 3.4 25.1 1.0
CA C:GLY44 3.5 19.5 1.0
CB C:ASN47 3.6 22.3 1.0
C C:GLY44 3.7 21.3 1.0
O C:GLY97 3.9 16.1 1.0
N C:LYS46 3.9 22.6 1.0
O C:GLY44 3.9 19.1 1.0
N C:GLY44 4.0 19.7 1.0
CB C:LYS46 4.0 24.7 1.0
N C:GLY98 4.0 21.5 1.0
CA C:ASN47 4.1 26.7 1.0
N C:ARG45 4.2 22.3 1.0
CA C:LYS46 4.3 27.6 1.0
C C:LYS46 4.3 27.9 1.0
CG1 C:ILE101 4.3 18.7 1.0
C C:GLY97 4.4 21.2 1.0
CE C:LYS46 4.5 33.7 1.0
C C:ARG45 4.7 23.0 1.0
C C:GLY98 4.7 21.5 1.0
CG C:ASN47 4.8 25.7 1.0
CG C:LYS46 4.8 29.3 1.0

Chlorine binding site 4 out of 8 in 4ele

Go back to Chlorine Binding Sites List in 4ele
Chlorine binding site 4 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl202

b:27.5
occ:1.00
 O D:HOH327 3.2 30.7 1.0
O D:HOH347 3.2 23.5 1.0
CA D:GLY44 3.3 22.2 1.0
N D:ASN47 3.5 26.3 1.0
CA D:GLY98 3.5 20.3 1.0
CB D:ASN47 3.6 30.7 1.0
C D:GLY44 3.7 26.3 1.0
N D:GLY44 4.0 15.5 1.0
O D:GLY97 4.0 17.4 1.0
CB D:LYS46 4.0 37.5 1.0
N D:LYS46 4.0 28.4 1.0
CG1 D:ILE101 4.0 21.4 1.0
O D:GLY44 4.1 25.1 1.0
CA D:ASN47 4.2 32.4 1.0
O D:HOH390 4.2 34.3 1.0
N D:ARG45 4.2 29.8 1.0
N D:GLY98 4.2 28.4 1.0
CA D:LYS46 4.3 35.3 1.0
CE D:LYS46 4.4 42.8 1.0
C D:LYS46 4.4 35.6 1.0
CG D:ASN47 4.4 36.6 1.0
C D:GLY97 4.5 24.8 1.0
OD1 D:ASN47 4.6 40.8 1.0
C D:ARG45 4.8 26.9 1.0
C D:GLY98 4.8 22.8 1.0
CD1 D:ILE101 4.9 21.2 1.0

Chlorine binding site 5 out of 8 in 4ele

Go back to Chlorine Binding Sites List in 4ele
Chlorine binding site 5 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl202

b:36.1
occ:1.00
 N E:ASN47 3.3 36.1 1.0
CA E:GLY98 3.4 23.7 1.0
CA E:GLY44 3.5 27.7 1.0
CB E:ASN47 3.6 29.4 1.0
C E:GLY44 3.7 30.6 1.0
O E:GLY44 3.8 31.6 1.0
N E:GLY44 3.9 26.0 1.0
CB E:LYS46 3.9 37.6 1.0
O E:GLY97 3.9 24.1 1.0
N E:LYS46 3.9 32.7 1.0
N E:GLY98 4.0 23.5 1.0
CA E:ASN47 4.1 35.5 1.0
CA E:LYS46 4.2 40.8 1.0
C E:LYS46 4.2 35.6 1.0
NZ E:LYS46 4.2 49.8 1.0
CE E:LYS46 4.3 49.9 1.0
N E:ARG45 4.3 33.0 1.0
C E:GLY97 4.4 26.9 1.0
CG1 E:ILE101 4.4 20.4 1.0
CG E:ASN47 4.7 29.5 1.0
CG E:LYS46 4.8 38.1 1.0
C E:GLY98 4.8 24.0 1.0
C E:ARG45 4.8 35.4 1.0
ND2 E:ASN47 4.9 30.1 1.0

Chlorine binding site 6 out of 8 in 4ele

Go back to Chlorine Binding Sites List in 4ele
Chlorine binding site 6 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl202

b:39.2
occ:1.00
 CA F:GLY98 3.3 25.8 1.0
CA F:GLY44 3.4 26.8 1.0
N F:ASN47 3.5 39.1 1.0
CB F:ASN47 3.6 36.3 1.0
N F:GLY44 3.8 28.5 1.0
O F:GLY97 3.8 22.4 1.0
C F:GLY44 3.9 31.4 1.0
N F:GLY98 3.9 27.4 1.0
CB F:LYS46 4.0 43.0 1.0
CE F:LYS46 4.1 61.6 1.0
N F:LYS46 4.1 38.6 1.0
CA F:ASN47 4.1 37.2 1.0
CG1 F:ILE101 4.2 27.8 1.0
O F:GLY44 4.2 32.7 1.0
C F:LYS46 4.3 39.3 1.0
CA F:LYS46 4.3 39.0 1.0
C F:GLY97 4.3 29.2 1.0
OD1 F:ASN47 4.4 49.5 1.0
N F:ARG45 4.4 36.8 1.0
CG F:ASN47 4.5 41.9 1.0
C F:GLY98 4.7 24.9 1.0
CG F:LYS46 4.9 52.7 1.0
C F:ARG45 5.0 37.7 1.0

Chlorine binding site 7 out of 8 in 4ele

Go back to Chlorine Binding Sites List in 4ele
Chlorine binding site 7 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl202

b:33.3
occ:1.00
 N G:ASN47 3.3 37.5 1.0
CA G:GLY44 3.4 29.1 1.0
CA G:GLY98 3.4 33.9 1.0
CB G:ASN47 3.5 35.1 1.0
C G:GLY44 3.7 32.3 1.0
CB G:LYS46 3.9 32.9 1.0
N G:GLY44 4.0 30.5 1.0
N G:LYS46 4.0 26.9 1.0
CA G:ASN47 4.0 36.3 1.0
N G:GLY98 4.1 32.7 1.0
O G:GLY97 4.1 23.2 1.0
O G:GLY44 4.1 30.0 1.0
N G:ARG45 4.2 37.0 1.0
CA G:LYS46 4.3 34.7 1.0
C G:LYS46 4.3 38.4 1.0
CE G:LYS46 4.5 51.2 1.0
CG1 G:ILE101 4.5 28.0 1.0
C G:GLY97 4.5 29.8 1.0
CG G:ASN47 4.6 37.0 1.0
OD1 G:ASN47 4.7 41.8 1.0
C G:ARG45 4.7 32.1 1.0
C G:GLY98 4.8 26.6 1.0
CG G:LYS46 4.9 38.9 1.0

Chlorine binding site 8 out of 8 in 4ele

Go back to Chlorine Binding Sites List in 4ele
Chlorine binding site 8 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl203

b:51.0
occ:1.00
 O H:HOH399 3.2 36.7 1.0
CA H:GLY98 3.3 35.8 1.0
CA H:GLY44 3.4 47.7 1.0
N H:ASN47 3.4 45.7 1.0
CB H:ASN47 3.5 40.0 1.0
C H:GLY44 3.6 51.6 1.0
CE H:LYS46 3.8 53.4 1.0
N H:GLY44 3.9 41.2 1.0
O H:GLY97 3.9 24.6 1.0
N H:ARG45 4.0 56.1 1.0
CG1 H:ILE101 4.0 28.9 1.0
N H:LYS46 4.0 52.1 1.0
CA H:ASN47 4.1 46.1 1.0
N H:GLY98 4.1 38.1 1.0
O H:GLY44 4.1 48.6 1.0
CB H:LYS46 4.2 53.2 1.0
NZ H:LYS46 4.3 57.6 1.0
C H:GLY97 4.4 32.7 1.0
C H:LYS46 4.4 49.2 1.0
CG H:ASN47 4.4 40.1 1.0
CA H:LYS46 4.4 49.6 1.0
OD1 H:ASN47 4.5 41.3 1.0
CD1 H:ILE101 4.6 24.8 1.0
CD H:LYS46 4.6 55.8 1.0
C H:GLY98 4.7 31.4 1.0
C H:ARG45 4.8 55.6 1.0
CA H:ARG45 4.9 52.6 1.0

Reference:

C.R.Bourne, N.Wakeham, B.Nammalwar, V.Tseitin, P.C.Bourne, E.W.Barrow, S.Mylvaganam, K.Ramnarayan, R.A.Bunce, K.D.Berlin, W.W.Barrow. Structure-Activity Relationship For Enantiomers of Potent Inhibitors of B. Anthracis Dihydrofolate Reductase. Biochim.Biophys.Acta V.1834 46 2013.
ISSN: ISSN 0006-3002
PubMed: 22999981
DOI: 10.1016/J.BBAPAP.2012.09.001
Page generated: Fri Jul 11 14:52:43 2025

Last articles

Mg in 4FI4
Mg in 4FIG
Mg in 4FI1
Mg in 4FI3
Mg in 4FHX
Mg in 4FHY
Mg in 4FHV
Mg in 4FHW
Mg in 4FFR
Mg in 4FH5
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy